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ASINEX-ZINC00783747

 MMsINC code: MMs00162559
Type: Neutral
Formula: C23H25NO3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H25NO3/c1-5-14-24-19-9-7-6-8-18(19)23(27,21(24)26)15-20(25)16-10-12-17(13-11-16)22(2,3)4/h5-13,27H,1,14-15H2,2-4H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=110.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.89782  SlogP: 4.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884752  Sterimol/B1: 3.09087  Sterimol/B2: 4.54512  Sterimol/B3: 5.26637
  Sterimol/B4: 7.08855  Sterimol/L: 16.8641 
 
 Surface and Volume Properties
  Accessible surface: 642.574  Positive charged surface: 384.945  Negative charged surface: 257.629  Volume: 367.875
  Hydrophobic surface: 466.103  Hydrophilic surface: 176.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.